Information card for entry 4311954

Structure parameters

• Chemical name: 1,4,10,13-tetraazonia-7,16-diazacyclooctadecane-tetrakis- dihydrogenphosphato-dihydrate
• Formula: C12 H46 N6 O18 P4
• Calculated formula: C12 H46 N6 O18 P4
• SMILES: C1[NH2+]CCNCC[NH2+]CC[NH2+]CCNCC[NH2+]C1.P(=O)(O)(O)[O-].P(=O)(O)([O-])O.O.P(=O)(O)([O-])O.P(=O)(O)([O-])O.O
• Title of publication: Binding of Inorganic Oxoanions to Macrocyclic Ligands: Effect of the Degree of Protonation on Supramolecular Assemblies Formed by Phosphate and [18]aneN6
• Authors of publication: Andrew C. Warden; Mark Warren; Milton T. W. Hearn; Leone Spiccia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6936 - 6943
• a: 8.7901 ± 0.0003 Å
• b: 16.1913 ± 0.0005 Å
• c: 10.2531 ± 0.0004 Å
• α: 90°
• β: 98.324 ± 0.002°
• γ: 90°
• Cell volume: 1443.88 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No